nona-1,6-dienyl acetate

C11H18O2 — CID 91219371

IUPACnona-1,6-dienyl acetate
SMILESCCC=CCCCC=COC(C)=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyKFQJEHMXDKYMPV-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.20
Rot. Bonds6

About nona-1,6-dienyl acetate

nona-1,6-dienyl acetate (PubChem CID 91219371) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is nona-1,6-dienyl acetate.

Molecular Properties

Compound Namenona-1,6-dienyl acetate
PubChem CID91219371
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namenona-1,6-dienyl acetate
SMILESCCC=CCCCC=COC(C)=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyKFQJEHMXDKYMPV-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
but-1-enyl acetate;hydrofluoride
CID 172761898
[(E)-hexadec-1-enyl] acetate
CID 5376351
trideca-1,4,7-trienyl acetate
CID 151112026
[(1E)-octa-1,7-dienyl] acetate
CID 15724665
[(3Z,8Z)-tetradeca-3,8,11-trienyl] acetate
CID 150495020
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
5-acetyloxypent-4-ene-1-sulfonic acid
CID 57154234
octa-1,3-dienyl acetate
CID 54107935
13-methyltetradec-1-enyl acetate
CID 90427101

Frequently Asked Questions

What is the IUPAC name of nona-1,6-dienyl acetate?
The IUPAC name of nona-1,6-dienyl acetate (CID 91219371) is nona-1,6-dienyl acetate.
What is the SMILES notation for nona-1,6-dienyl acetate?
The canonical SMILES for nona-1,6-dienyl acetate is CCC=CCCCC=COC(C)=O.
What is the InChIKey of nona-1,6-dienyl acetate?
The InChIKey is KFQJEHMXDKYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of nona-1,6-dienyl acetate?
nona-1,6-dienyl acetate has a molecular weight of 182.26 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,6-dienyl acetate is sourced from PubChem (CID 91219371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).